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PUBCHEM-ZINC04714741

 MMsINC code: MMs03162330
Type: Neutral
Formula: C23H36N2O4
SMILES:   O(Cc1ccccc1)C(C(NC(OC(C)(C)C)=O)C(=O)NC1CCCCCC1)C
InChI:   InChI=1/C23H36N2O4/c1-17(28-16-18-12-8-7-9-13-18)20(25-22(27)29-23(2,3)4)21(26)24-19-14-10-5-6-11-15-19/h7-9,12-13,17,19-20H,5-6,10-11,14-16H2,1-4H3,(H,24,26)(H,25,27)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.551 g/mol  logS: -5.21824  SlogP: 4.5904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125677  Sterimol/B1: 2.86692  Sterimol/B2: 3.71259  Sterimol/B3: 5.20192
  Sterimol/B4: 9.50906  Sterimol/L: 16.4176 
 
 Surface and Volume Properties
  Accessible surface: 695.567  Positive charged surface: 486.16  Negative charged surface: 209.408  Volume: 416.375
  Hydrophobic surface: 563.39  Hydrophilic surface: 132.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.